Re: [AMBER-Developers] non-neutral ethane from antechamber

From: David A Case <>
Date: Tue, 28 Feb 2012 15:19:18 -0500

On Tue, Feb 28, 2012, Scott Brozell wrote:
> qm2_print_charges.F90 has not been changed in the master branch;
> was that because of some issue, like more testing needed,
> or just an oversight ?

> > *** I suggest we change the precision from f14.3 to f14.5 at least ****

Can you make a new branch, put in the above change, then see how the test
cases change? I'm guessing we'd have to use "dacdif -p xxxx" to keep from
getting diffs on different compiler/OS combinations, but that is perhaps a
good idea. Once we see what happens on that branch, we can decide whether or
not to merge it back into the master branch for the release.


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Received on Tue Feb 28 2012 - 12:30:02 PST
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